2-chloro-6-methoxy-4-[1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenol

• ChemBase编号: 776776
• 分子式: C21H21ClN2O3
• 平均质量: 384.85604
• 单一同位素质量: 384.12407022
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(c(c1)OC)O)Cl)CC1OCCC1
• Canonical SMILES: COc1cc(cc(c1O)Cl)c1n(cnc1c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C21H21ClN2O3/c1-26-18-11-15(10-17(22)21(18)25)20-19(14-6-3-2-4-7-14)23-13-24(20)12-16-8-5-9-27-16/h2-4,6-7,10-11,13,16,25H,5,8-9,12H2,1H3
• InChIKey: QFLFTNWZNNXIJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-4-[1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenol
• IUPAC传统名: 2-chloro-6-methoxy-4-[3-(oxolan-2-ylmethyl)-5-phenylimidazol-4-yl]phenol
• 别名: 2-chloro-6-methoxy-4-[4-phenyl-1-(tetrahydrofuran-2-ylmethyl)-1H-imidazol-5-yl]phenol

理论计算性质

JChem

• Acid pKa: 8.404945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0070453
• LogD (pH = 7.4): 4.1951447
• Log P: 4.240151
• 摩尔折射率: 105.191 cm^3
• 极化性: 43.139797 Å^3
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.15
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 5